#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:15:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178943 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/72/4117278.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4117278
loop_
_publ_author_name
'Yan-Zhen Zheng'
'Marco Evangelisti'
'Floriana Tuna'
'Richard E. P. Winpenny'
_publ_section_title
;
 Co-Ln Mixed-Metal Phosphonate Grids and Cages as Molecular Magnetic
 Refrigerants
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1057
_journal_page_last               1065
_journal_paper_doi               10.1021/ja208367k
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C108 H176 Co8 Gd2 N6 O42 P4'
_chemical_formula_weight         3140.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.1520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4875(10)
_cell_length_b                   31.7246(18)
_cell_length_c                   26.0325(16)
_cell_measurement_temperature    100(2)
_cell_volume                     13443.2(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33443
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    2.058
_exptl_absorpt_correction_T_max  0.7477
_exptl_absorpt_correction_T_min  0.4260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       block
_exptl_crystal_F_000             6424
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.649
_refine_diff_density_min         -1.803
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         11828
_refine_ls_number_restraints     410
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0745P)²+105.8718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1550
_reflns_number_gt                9064
_reflns_number_total             11828
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja208367k_si_011.cif
_cod_data_source_block           cogdm
_cod_database_code               4117278
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Gd1 Gd -0.102573(19) 0.068803(10) 0.697593(13) 0.02693(12) Uani 1 1 d .
Co1 Co -0.05082(6) 0.11608(3) 0.57945(4) 0.0351(2) Uani 1 1 d .
Co2 Co 0.10843(6) 0.16988(3) 0.62834(4) 0.0330(2) Uani 1 1 d .
Co3 Co 0.08268(6) 0.22718(3) 0.72635(4) 0.0316(2) Uani 1 1 d .
Co4 Co 0.23327(6) 0.14985(3) 0.73861(5) 0.0414(3) Uani 1 1 d .
P1 P 0.06726(11) 0.07149(5) 0.65656(7) 0.0282(4) Uani 1 1 d .
P2 P -0.08057(11) 0.17941(6) 0.66168(7) 0.0301(4) Uani 1 1 d .
O1 O 0.1216(3) 0.16808(14) 0.70940(19) 0.0293(10) Uani 1 1 d .
H1A H 0.0819 0.1470 0.7194 0.035 Uiso 1 1 calc R
O2 O 0.1136(3) 0.10442(15) 0.63236(19) 0.0351(12) Uani 1 1 d .
O3 O 0.0554(3) 0.08003(14) 0.71329(17) 0.0260(10) Uani 1 1 d .
O4 O -0.0226(3) 0.06747(14) 0.62736(18) 0.0305(11) Uani 1 1 d .
O5 O -0.0206(3) 0.16579(15) 0.62521(19) 0.0325(11) Uani 1 1 d .
O6 O -0.1118(3) 0.14045(15) 0.68598(19) 0.0322(11) Uani 1 1 d .
O7 O -0.0411(3) 0.21121(14) 0.70172(19) 0.0316(11) Uani 1 1 d .
O8 O -0.0053(4) 0.12459(17) 0.5166(2) 0.0472(14) Uani 1 1 d .
O9 O 0.0903(4) 0.17143(16) 0.5484(2) 0.0448(13) Uani 1 1 d .
O10 O 0.2310(3) 0.17824(17) 0.6225(2) 0.0449(14) Uani 1 1 d .
O11 O 0.3059(3) 0.1428(2) 0.6871(3) 0.0605(18) Uani 1 1 d .
O12 O 0.2897(3) 0.19444(19) 0.7815(3) 0.0581(17) Uani 1 1 d .
O13 O 0.2017(3) 0.24592(16) 0.7538(2) 0.0430(13) Uani 1 1 d .
O14 O 0.0573(3) 0.28991(15) 0.7328(2) 0.0437(13) Uani 1 1 d .
O15 O 0.1045(3) 0.23541(15) 0.6463(2) 0.0382(12) Uani 1 1 d .
O16 O 0.1496(5) 0.3023(2) 0.6516(3) 0.083(2) Uani 1 1 d .
H16A H 0.1248 0.3024 0.6774 0.125 Uiso 1 1 calc R
O17 O -0.1706(3) 0.11216(17) 0.5575(2) 0.0444(13) Uani 1 1 d .
O18 O -0.1993(3) 0.06954(16) 0.6204(2) 0.0392(12) Uani 1 1 d .
O19 O -0.0465(3) 0.00161(15) 0.71403(19) 0.0323(11) Uani 1 1 d .
O20 O -0.2140(3) 0.02521(16) 0.7182(2) 0.0385(12) Uani 1 1 d .
O21 O -0.2306(3) 0.09244(16) 0.7303(2) 0.0358(12) Uani 1 1 d .
C1 C 0.1168(5) 0.0213(2) 0.6529(3) 0.0355(16) Uani 1 1 d U
H1B H 0.1707 0.0218 0.6759 0.043 Uiso 1 1 calc R
H1C H 0.0829 -0.0008 0.6659 0.043 Uiso 1 1 calc R
C2 C 0.1296(6) 0.0101(2) 0.5986(3) 0.0468(17) Uani 1 1 d U
C3 C 0.1911(6) 0.0276(3) 0.5751(3) 0.0511(19) Uani 1 1 d U
H3A H 0.2276 0.0475 0.5937 0.061 Uiso 1 1 calc R
C4 C 0.2004(7) 0.0167(3) 0.5255(4) 0.067(2) Uani 1 1 d U
H4A H 0.2438 0.0289 0.5106 0.080 Uiso 1 1 calc R
C5 C 0.1502(9) -0.0106(4) 0.4977(5) 0.090(3) Uani 1 1 d U
H5A H 0.1588 -0.0187 0.4638 0.108 Uiso 1 1 calc R
C6 C 0.0845(10) -0.0273(4) 0.5191(5) 0.105(3) Uani 1 1 d U
H6A H 0.0452 -0.0450 0.4988 0.126 Uiso 1 1 calc R
C7 C 0.0774(9) -0.0177(4) 0.5704(4) 0.088(3) Uani 1 1 d U
H7A H 0.0355 -0.0307 0.5860 0.106 Uiso 1 1 calc R
C8 C -0.1641(5) 0.2059(3) 0.6209(3) 0.0457(18) Uani 1 1 d U
H8A H -0.1970 0.1848 0.5984 0.055 Uiso 1 1 calc R
H8B H -0.2003 0.2192 0.6431 0.055 Uiso 1 1 calc R
C9 C -0.1345(4) 0.2386(2) 0.5876(3) 0.074(2) Uani 1 1 d GU
C10 C -0.1326(5) 0.2296(2) 0.5355(3) 0.106(3) Uani 1 1 d GU
H10A H -0.1531 0.2034 0.5212 0.127 Uiso 1 1 calc R
C11 C -0.1008(6) 0.2589(3) 0.5044(3) 0.128(4) Uani 1 1 d GU
H11A H -0.0996 0.2528 0.4688 0.153 Uiso 1 1 calc R
C12 C -0.0709(6) 0.2972(3) 0.5254(4) 0.136(4) Uani 1 1 d GU
H12A H -0.0491 0.3173 0.5041 0.163 Uiso 1 1 calc R
C13 C -0.0727(5) 0.3062(2) 0.5774(4) 0.125(4) Uani 1 1 d GU
H13A H -0.0522 0.3324 0.5918 0.150 Uiso 1 1 calc R
C14 C -0.1045(5) 0.2769(2) 0.6086(3) 0.098(3) Uani 1 1 d GU
H14A H -0.1058 0.2830 0.6441 0.117 Uiso 1 1 calc R
C15 C 0.0535(6) 0.1500(2) 0.5123(3) 0.051(2) Uani 1 1 d DU
C16 C 0.0784(6) 0.1526(3) 0.4584(3) 0.073(2) Uani 1 1 d DU
C17 C 0.1460(9) 0.1818(5) 0.4571(6) 0.142(5) Uani 1 1 d DU
H17A H 0.1603 0.1824 0.4219 0.213 Uiso 1 1 calc R
H17B H 0.1938 0.1727 0.4819 0.213 Uiso 1 1 calc R
H17C H 0.1295 0.2101 0.4665 0.213 Uiso 1 1 calc R
C18 C 0.0965(8) 0.1103(3) 0.4404(4) 0.093(4) Uani 1 1 d DU
H18A H 0.1123 0.1122 0.4058 0.140 Uiso 1 1 calc R
H18B H 0.0477 0.0924 0.4388 0.140 Uiso 1 1 calc R
H18C H 0.1418 0.0979 0.4647 0.140 Uiso 1 1 calc R
C19 C 0.0073(9) 0.1687(5) 0.4206(5) 0.147(5) Uani 1 1 d DU
H19A H 0.0227 0.1702 0.3858 0.220 Uiso 1 1 calc R
H19B H -0.0078 0.1969 0.4313 0.220 Uiso 1 1 calc R
H19C H -0.0396 0.1496 0.4200 0.220 Uiso 1 1 calc R
C20 C 0.2961(6) 0.1606(3) 0.6433(5) 0.060(2) Uani 1 1 d U
C21 C 0.3695(6) 0.1603(4) 0.6136(5) 0.082(3) Uani 1 1 d U
C22 C 0.3727(7) 0.2000(4) 0.5840(5) 0.097(4) Uani 1 1 d U
H22A H 0.3246 0.2018 0.5567 0.145 Uiso 1 1 calc R
H22B H 0.4228 0.2005 0.5682 0.145 Uiso 1 1 calc R
H22C H 0.3728 0.2241 0.6076 0.145 Uiso 1 1 calc R
C23 C 0.4501(7) 0.1595(6) 0.6538(7) 0.138(5) Uani 1 1 d U
H23A H 0.4975 0.1591 0.6354 0.207 Uiso 1 1 calc R
H23B H 0.4508 0.1343 0.6755 0.207 Uiso 1 1 calc R
H23C H 0.4527 0.1847 0.6758 0.207 Uiso 1 1 calc R
C24 C 0.3678(11) 0.1217(5) 0.5850(7) 0.144(5) Uani 1 1 d U
H24A H 0.3185 0.1209 0.5585 0.215 Uiso 1 1 calc R
H24B H 0.3668 0.0979 0.6089 0.215 Uiso 1 1 calc R
H24C H 0.4168 0.1198 0.5682 0.215 Uiso 1 1 calc R
C25 C 0.2698(5) 0.2331(3) 0.7741(4) 0.055(2) Uani 1 1 d U
C26 C 0.3372(6) 0.2663(4) 0.7916(5) 0.078(3) Uani 1 1 d U
C27 C 0.2997(8) 0.3071(4) 0.8023(6) 0.115(4) Uani 1 1 d U
H27A H 0.3432 0.3278 0.8133 0.172 Uiso 1 1 calc R
H27B H 0.2665 0.3034 0.8301 0.172 Uiso 1 1 calc R
H27C H 0.2647 0.3171 0.7708 0.172 Uiso 1 1 calc R
C28 C 0.3948(10) 0.2507(5) 0.8352(7) 0.152(5) Uani 1 1 d U
H28A H 0.4368 0.2722 0.8459 0.228 Uiso 1 1 calc R
H28B H 0.4210 0.2250 0.8250 0.228 Uiso 1 1 calc R
H28C H 0.3655 0.2445 0.8642 0.228 Uiso 1 1 calc R
C29 C 0.3842(9) 0.2715(5) 0.7485(7) 0.145(5) Uani 1 1 d U
H29A H 0.4274 0.2926 0.7580 0.217 Uiso 1 1 calc R
H29B H 0.3474 0.2809 0.7173 0.217 Uiso 1 1 calc R
H29C H 0.4093 0.2445 0.7414 0.217 Uiso 1 1 calc R
C30 C 0.0000 0.3085(3) 0.7500 0.060(3) Uani 1 2 d SDU
C31 C -0.0068(15) 0.3562(3) 0.7455(8) 0.091(4) Uani 0.50 1 d PDU
C32 C 0.0771(8) 0.3753(3) 0.7445(7) 0.117(4) Uani 1 1 d DU
H32A H 0.1094 0.3726 0.7784 0.175 Uiso 1 1 d R
H32B H 0.1037 0.3607 0.7195 0.175 Uiso 1 1 d R
H32C H 0.0715 0.4046 0.7354 0.175 Uiso 1 1 d R
C33 C -0.0281(11) 0.3681(5) 0.6878(7) 0.139(5) Uani 1 1 d DU
H33A H -0.0832 0.3599 0.6736 0.208 Uiso 1 1 d R
H33B H -0.0224 0.3980 0.6848 0.208 Uiso 1 1 d R
H33C H 0.0098 0.3542 0.6690 0.208 Uiso 1 1 d R
C34 C 0.1516(6) 0.2651(3) 0.5712(4) 0.056(2) Uani 1 1 d U
H34A H 0.1381 0.2370 0.5568 0.084 Uiso 1 1 calc R
H34B H 0.2099 0.2709 0.5710 0.084 Uiso 1 1 calc R
H34C H 0.1181 0.2862 0.5501 0.084 Uiso 1 1 calc R
C38 C 0.0000 -0.0169(3) 0.7500 0.046(3) Uani 1 2 d SDU
C39 C 0.0000 -0.0651(4) 0.7500 0.088(3) Uani 1 2 d SDU
C40 C 0.0918(9) -0.0775(4) 0.7365(7) 0.136(4) Uani 1 1 d DU
H40A H 0.1338 -0.0678 0.7638 0.203 Uiso 1 1 d R
H40B H 0.0966 -0.1075 0.7327 0.203 Uiso 1 1 d R
H40C H 0.0981 -0.0639 0.7045 0.203 Uiso 1 1 d R
C41 C -0.0715(10) -0.0808(4) 0.7044(6) 0.139(5) Uani 1 1 d DU
H41A H -0.1235 -0.0737 0.7143 0.208 Uiso 1 1 d R
H41B H -0.0665 -0.0672 0.6722 0.208 Uiso 1 1 d R
H41C H -0.0680 -0.1108 0.7003 0.208 Uiso 1 1 d R
C42 C -0.0116(11) -0.0824(4) 0.8053(5) 0.115(4) Uani 1 1 d DU
H42A H -0.0654 -0.0751 0.8121 0.173 Uiso 1 1 d R
H42B H -0.0054 -0.1125 0.8063 0.173 Uiso 1 1 d R
H42C H 0.0291 -0.0699 0.8312 0.173 Uiso 1 1 d R
C43 C -0.2202(5) 0.0912(3) 0.5801(3) 0.0413(18) Uani 1 1 d U
C44 C -0.3105(5) 0.0943(3) 0.5566(4) 0.054(2) Uani 1 1 d U
C45 C -0.3208(6) 0.1020(4) 0.4979(4) 0.074(3) Uani 1 1 d U
H45A H -0.2990 0.0778 0.4811 0.111 Uiso 1 1 calc R
H45B H -0.2908 0.1275 0.4911 0.111 Uiso 1 1 calc R
H45C H -0.3792 0.1055 0.4840 0.111 Uiso 1 1 calc R
C46 C -0.3545(5) 0.0539(3) 0.5668(4) 0.066(3) Uani 1 1 d U
H46A H -0.3316 0.0304 0.5494 0.100 Uiso 1 1 calc R
H46B H -0.4132 0.0567 0.5533 0.100 Uiso 1 1 calc R
H46C H -0.3471 0.0486 0.6043 0.100 Uiso 1 1 calc R
C47 C -0.3450(5) 0.1317(3) 0.5833(4) 0.062(2) Uani 1 1 d U
H47A H -0.3379 0.1266 0.6209 0.094 Uiso 1 1 calc R
H47B H -0.4036 0.1350 0.5697 0.094 Uiso 1 1 calc R
H47C H -0.3156 0.1574 0.5765 0.094 Uiso 1 1 calc R
C48 C -0.2602(4) 0.0548(3) 0.7277(3) 0.0379(17) Uani 1 1 d U
C49 C -0.3475(5) 0.0458(3) 0.7362(3) 0.0453(18) Uani 1 1 d U
C50 C -0.3775(5) 0.0040(3) 0.7097(4) 0.061(2) Uani 1 1 d U
H50A H -0.3413 -0.0190 0.7243 0.092 Uiso 1 1 calc R
H50B H -0.3768 0.0061 0.6722 0.092 Uiso 1 1 calc R
H50C H -0.4337 -0.0018 0.7157 0.092 Uiso 1 1 calc R
C51 C -0.4047(5) 0.0819(3) 0.7135(4) 0.056(2) Uani 1 1 d U
H51A H -0.3859 0.1084 0.7308 0.084 Uiso 1 1 calc R
H51B H -0.4608 0.0759 0.7192 0.084 Uiso 1 1 calc R
H51C H -0.4036 0.0843 0.6761 0.084 Uiso 1 1 calc R
C52 C -0.3460(5) 0.0418(3) 0.7950(4) 0.055(2) Uani 1 1 d U
H52A H -0.3274 0.0684 0.8120 0.083 Uiso 1 1 calc R
H52B H -0.3082 0.0192 0.8088 0.083 Uiso 1 1 calc R
H52C H -0.4013 0.0352 0.8019 0.083 Uiso 1 1 calc R
C59 C 0.1343(5) 0.2668(2) 0.6259(4) 0.0451(19) Uani 1 1 d U
C53S C -0.2621(7) -0.0795(3) 0.6242(4) 0.069(3) Uiso 1 1 d DU
C54S C -0.2840(8) -0.1145(4) 0.6298(5) 0.082(3) Uiso 1 1 d U
H54A H -0.3398 -0.1142 0.6383 0.123 Uiso 1 1 calc R
H54B H -0.2467 -0.1279 0.6581 0.123 Uiso 1 1 calc R
H54C H -0.2836 -0.1304 0.5975 0.123 Uiso 1 1 calc R
C55S C -0.4969(13) -0.0307(6) 0.5625(8) 0.138(6) Uiso 1 1 d U
C56S C -0.5607(11) -0.0092(6) 0.5823(7) 0.139(6) Uiso 1 1 d U
H56A H -0.5624 -0.0187 0.6180 0.209 Uiso 1 1 calc R
H56B H -0.6134 -0.0154 0.5605 0.209 Uiso 1 1 calc R
H56C H -0.5504 0.0212 0.5823 0.209 Uiso 1 1 calc R
N3S N 0.2960(12) -0.0652(6) 0.6454(8) 0.183(7) Uiso 1 1 d D
N1S N -0.2382(7) -0.0422(3) 0.6178(4) 0.099(3) Uiso 1 1 d D
N2S N -0.4429(12) -0.0471(6) 0.5371(8) 0.178(7) Uiso 1 1 d .
C57S C 0.2457(12) -0.0879(6) 0.6264(8) 0.144(6) Uiso 1 1 d DU
C58S C 0.1797(14) -0.1151(7) 0.5962(9) 0.210(10) Uiso 1 1 d DU
H58A H 0.1997 -0.1441 0.5952 0.314 Uiso 1 1 calc R
H58B H 0.1656 -0.1043 0.5607 0.314 Uiso 1 1 calc R
H58C H 0.1308 -0.1146 0.6132 0.314 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O6 Gd1 O19 160.75(16) . .
O6 Gd1 O3 89.12(16) . 2_556
O19 Gd1 O3 84.17(16) . 2_556
O6 Gd1 O18 81.73(17) . .
O19 Gd1 O18 111.07(17) . .
O3 Gd1 O18 155.62(17) 2_556 .
O6 Gd1 O4 87.16(16) . .
O19 Gd1 O4 82.82(16) . .
O3 Gd1 O4 127.82(15) 2_556 .
O18 Gd1 O4 74.50(17) . .
O6 Gd1 O20 123.84(17) . .
O19 Gd1 O20 74.39(17) . .
O3 Gd1 O20 90.66(17) 2_556 .
O18 Gd1 O20 76.15(18) . .
O4 Gd1 O20 132.86(17) . .
O6 Gd1 O21 72.99(16) . .
O19 Gd1 O21 122.64(16) . .
O3 Gd1 O21 77.54(16) 2_556 .
O18 Gd1 O21 78.18(18) . .
O4 Gd1 O21 148.20(16) . .
O20 Gd1 O21 52.32(16) . .
O6 Gd1 O3 85.91(15) . .
O19 Gd1 O3 74.84(15) . .
O3 Gd1 O3 70.01(17) 2_556 .
O18 Gd1 O3 131.19(16) . .
O4 Gd1 O3 57.81(15) . .
O20 Gd1 O3 145.02(16) . .
O21 Gd1 O3 141.39(15) . .
O6 Gd1 C48 98.4(2) . .
O19 Gd1 C48 99.1(2) . .
O3 Gd1 C48 85.75(19) 2_556 .
O18 Gd1 C48 73.4(2) . .
O4 Gd1 C48 146.21(19) . .
O20 Gd1 C48 25.80(19) . .
O21 Gd1 C48 26.7(2) . .
O3 Gd1 C48 155.37(18) . .
O6 Gd1 P1 88.43(12) . .
O19 Gd1 P1 74.92(12) . .
O3 Gd1 P1 99.08(11) 2_556 .
O18 Gd1 P1 103.18(14) . .
O4 Gd1 P1 28.83(11) . .
O20 Gd1 P1 146.58(13) . .
O21 Gd1 P1 161.07(12) . .
O3 Gd1 P1 29.16(10) . .
C48 Gd1 P1 171.74(17) . .
O6 Gd1 Gd1 96.96(11) . 2_556
O19 Gd1 Gd1 66.88(12) . 2_556
O3 Gd1 Gd1 38.32(11) 2_556 2_556
O18 Gd1 Gd1 165.16(13) . 2_556
O4 Gd1 Gd1 90.68(11) . 2_556
O20 Gd1 Gd1 115.96(13) . 2_556
O21 Gd1 Gd1 115.72(12) . 2_556
O3 Gd1 Gd1 34.21(10) . 2_556
C48 Gd1 Gd1 121.30(15) . 2_556
P1 Gd1 Gd1 61.98(3) . 2_556
O8 Co1 O17 105.7(2) . .
O8 Co1 O4 123.8(2) . .
O17 Co1 O4 104.9(2) . .
O8 Co1 O5 107.6(2) . .
O17 Co1 O5 111.5(2) . .
O4 Co1 O5 103.13(19) . .
O9 Co2 O10 84.8(2) . .
O9 Co2 O2 94.2(2) . .
O10 Co2 O2 95.7(2) . .
O9 Co2 O1 177.6(2) . .
O10 Co2 O1 97.6(2) . .
O2 Co2 O1 85.70(19) . .
O9 Co2 O5 88.8(2) . .
O10 Co2 O5 172.6(2) . .
O2 Co2 O5 88.49(19) . .
O1 Co2 O5 88.85(18) . .
O9 Co2 O15 101.1(2) . .
O10 Co2 O15 87.4(2) . .
O2 Co2 O15 164.6(2) . .
O1 Co2 O15 78.91(19) . .
O5 Co2 O15 90.18(19) . .
O14 Co3 O1 168.8(2) . .
O14 Co3 O13 83.5(2) . .
O1 Co3 O13 91.42(19) . .
O14 Co3 O7 93.3(2) . .
O1 Co3 O7 92.08(18) . .
O13 Co3 O7 176.1(2) . .
O14 Co3 O7 93.5(2) . 2_556
O1 Co3 O7 97.22(18) . 2_556
O13 Co3 O7 100.6(2) . 2_556
O7 Co3 O7 77.3(2) . 2_556
O14 Co3 O15 91.6(2) . .
O1 Co3 O15 78.44(19) . .
O13 Co3 O15 90.2(2) . .
O7 Co3 O15 92.13(19) . .
O7 Co3 O15 168.55(19) 2_556 .
O12 Co4 O11 100.9(3) . .
O12 Co4 O1 110.0(2) . .
O11 Co4 O1 114.1(2) . .
O12 Co4 O21 118.0(3) . 2_556
O11 Co4 O21 103.3(2) . 2_556
O1 Co4 O21 110.24(19) . 2_556
O2 P1 O3 115.6(3) . .
O2 P1 O4 111.2(3) . .
O3 P1 O4 103.0(3) . .
O2 P1 C1 109.3(3) . .
O3 P1 C1 109.5(3) . .
O4 P1 C1 107.8(3) . .
O2 P1 Gd1 134.7(2) . .
O3 P1 Gd1 54.99(17) . .
O4 P1 Gd1 48.46(18) . .
C1 P1 Gd1 115.4(3) . .
O6 P2 O7 113.1(3) . .
O6 P2 O5 108.8(3) . .
O7 P2 O5 111.3(3) . .
O6 P2 C8 110.3(3) . .
O7 P2 C8 107.3(3) . .
O5 P2 C8 105.8(4) . .
Co4 O1 Co3 119.5(2) . .
Co4 O1 Co2 109.9(2) . .
Co3 O1 Co2 101.9(2) . .
Co4 O1 H1A 108.3 . .
Co3 O1 H1A 108.3 . .
Co2 O1 H1A 108.3 . .
P1 O2 Co2 134.5(3) . .
P1 O3 Gd1 147.5(3) . 2_556
P1 O3 Gd1 95.8(2) . .
Gd1 O3 Gd1 107.48(16) 2_556 .
P1 O4 Co1 110.6(3) . .
P1 O4 Gd1 102.7(2) . .
Co1 O4 Gd1 111.0(2) . .
P2 O5 Co1 117.9(3) . .
P2 O5 Co2 134.3(3) . .
Co1 O5 Co2 103.0(2) . .
P2 O6 Gd1 147.5(3) . .
P2 O7 Co3 131.1(3) . .
P2 O7 Co3 126.3(3) . 2_556
Co3 O7 Co3 96.1(2) . 2_556
C15 O8 Co1 124.4(5) . .
C15 O9 Co2 136.9(5) . .
C20 O10 Co2 133.7(5) . .
C20 O11 Co4 124.6(5) . .
C25 O12 Co4 121.6(6) . .
C25 O13 Co3 143.6(6) . .
C30 O14 Co3 131.4(5) . .
C59 O15 Co2 130.4(5) . .
C59 O15 Co3 128.9(5) . .
Co2 O15 Co3 96.15(19) . .
C59 O16 H16A 109.5 . .
C43 O17 Co1 126.1(5) . .
C43 O18 Gd1 140.9(5) . .
C38 O19 Gd1 137.6(5) . .
C48 O20 Gd1 97.0(4) . .
C48 O21 Co4 146.7(5) . 2_556
C48 O21 Gd1 92.1(4) . .
Co4 O21 Gd1 118.9(2) 2_556 .
C2 C1 P1 113.1(5) . .
C2 C1 H1B 109.0 . .
P1 C1 H1B 109.0 . .
C2 C1 H1C 109.0 . .
P1 C1 H1C 109.0 . .
H1B C1 H1C 107.8 . .
C7 C2 C3 117.9(8) . .
C7 C2 C1 119.2(8) . .
C3 C2 C1 122.9(8) . .
C4 C3 C2 121.1(10) . .
C4 C3 H3A 119.5 . .
C2 C3 H3A 119.5 . .
C5 C4 C3 121.7(10) . .
C5 C4 H4A 119.2 . .
C3 C4 H4A 119.2 . .
C4 C5 C6 119.0(10) . .
C4 C5 H5A 120.5 . .
C6 C5 H5A 120.5 . .
C5 C6 C7 119.2(12) . .
C5 C6 H6A 120.4 . .
C7 C6 H6A 120.4 . .
C2 C7 C6 121.0(11) . .
C2 C7 H7A 119.5 . .
C6 C7 H7A 119.5 . .
C9 C8 P2 112.2(6) . .
C9 C8 H8A 109.2 . .
P2 C8 H8A 109.2 . .
C9 C8 H8B 109.2 . .
P2 C8 H8B 109.2 . .
H8A C8 H8B 107.9 . .
C10 C9 C14 120.0 . .
C10 C9 C8 119.1(6) . .
C14 C9 C8 120.8(6) . .
C11 C10 C9 120.0 . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
C10 C11 C12 120.0 . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
C13 C12 C11 120.0 . .
C13 C12 H12A 120.0 . .
C11 C12 H12A 120.0 . .
C12 C13 C14 120.0 . .
C12 C13 H13A 120.0 . .
C14 C13 H13A 120.0 . .
C13 C14 C9 120.0 . .
C13 C14 H14A 120.0 . .
C9 C14 H14A 120.0 . .
O9 C15 O8 124.6(7) . .
O9 C15 C16 119.8(7) . .
O8 C15 C16 115.6(7) . .
C17 C16 C18 112.3(9) . .
C17 C16 C19 106.8(9) . .
C18 C16 C19 106.3(9) . .
C17 C16 C15 112.0(8) . .
C18 C16 C15 110.1(7) . .
C19 C16 C15 109.0(9) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O10 C20 O11 124.6(8) . .
O10 C20 C21 118.2(10) . .
O11 C20 C21 117.2(9) . .
C24 C21 C22 117.3(13) . .
C24 C21 C20 108.3(9) . .
C22 C21 C20 110.7(9) . .
C24 C21 C23 106.2(13) . .
C22 C21 C23 105.4(11) . .
C20 C21 C23 108.5(11) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O13 C25 O12 125.2(7) . .
O13 C25 C26 117.8(9) . .
O12 C25 C26 117.0(8) . .
C28 C26 C29 106.1(13) . .
C28 C26 C27 113.0(13) . .
C29 C26 C27 109.4(13) . .
C28 C26 C25 110.5(11) . .
C29 C26 C25 107.1(10) . .
C27 C26 C25 110.4(9) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O14 C30 O14 124.0(9) . 2_556
O14 C30 C31 119.4(11) . .
O14 C30 C31 116.4(11) 2_556 .
O14 C30 C31 116.4(11) . 2_556
O14 C30 C31 119.3(11) 2_556 2_556
C31 C30 C31 11.2(15) . 2_556
C31 C31 C32 114(9) 2_556 2_556
C31 C31 C32 56(8) 2_556 .
C32 C31 C32 128.9(13) 2_556 .
C31 C31 C30 84.4(8) 2_556 .
C32 C31 C30 118.7(15) 2_556 .
C32 C31 C30 110.1(14) . .
C31 C31 C33 143(10) 2_556 .
C32 C31 C33 90.5(15) 2_556 .
C32 C31 C33 87.3(15) . .
C30 C31 C33 108.8(12) . .
C31 C31 C33 31(8) 2_556 2_556
C32 C31 C33 82.7(14) 2_556 2_556
C32 C31 C33 77.1(11) . 2_556
C30 C31 C33 97.3(11) . 2_556
C33 C31 C33 153.0(13) . 2_556
C31 C32 C31 10.4(16) 2_556 .
C31 C32 H32A 98.5 2_556 .
C31 C32 H32A 108.9 . .
C31 C32 H32B 114.0 2_556 .
C31 C32 H32B 109.6 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 115.2 2_556 .
C31 C32 H32C 109.9 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 C31 5.8(16) . 2_556
C31 C33 H33A 111.5 . .
C31 C33 H33A 117.2 2_556 .
C31 C33 H33B 108.2 . .
C31 C33 H33B 105.5 2_556 .
H33A C33 H33B 109.5 . .
C31 C33 H33C 108.8 . .
C31 C33 H33C 105.4 2_556 .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C59 C34 H34A 109.5 . .
C59 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C59 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O19 C38 O19 124.4(9) 2_556 .
O19 C38 C39 117.8(5) 2_556 .
O19 C38 C39 117.8(5) . .
C38 C39 C42 110.3(6) . 2_556
C38 C39 C42 110.3(6) . .
C42 C39 C42 139.3(13) 2_556 .
C38 C39 C41 107.9(7) . 2_556
C42 C39 C41 112.5(7) 2_556 2_556
C42 C39 C41 53.4(7) . 2_556
C38 C39 C41 107.9(7) . .
C42 C39 C41 53.4(7) 2_556 .
C42 C39 C41 112.5(7) . .
C41 C39 C41 144.1(14) 2_556 .
C38 C39 C40 103.8(6) . .
C42 C39 C40 58.4(7) 2_556 .
C42 C39 C40 111.0(7) . .
C41 C39 C40 59.7(7) 2_556 .
C41 C39 C40 110.9(7) . .
C38 C39 C40 103.8(6) . 2_556
C42 C39 C40 111.0(7) 2_556 2_556
C42 C39 C40 58.4(7) . 2_556
C41 C39 C40 110.9(7) 2_556 2_556
C41 C39 C40 59.7(7) . 2_556
C40 C39 C40 152.5(13) . 2_556
C42 C40 C41 111.6(10) 2_556 2_556
C42 C40 C39 58.4(5) 2_556 .
C41 C40 C39 58.8(5) 2_556 .
C42 C40 H40A 165.0 2_556 .
C41 C40 H40A 63.5 2_556 .
C39 C40 H40A 110.1 . .
C42 C40 H40B 84.6 2_556 .
C41 C40 H40B 93.9 2_556 .
C39 C40 H40B 110.6 . .
H40A C40 H40B 109.5 . .
C42 C40 H40C 68.9 2_556 .
C41 C40 H40C 156.4 2_556 .
C39 C40 H40C 107.8 . .
H40A C40 H40C 109.4 . .
H40B C40 H40C 109.5 . .
C42 C41 C39 62.1(6) 2_556 .
C42 C41 C40 121.0(10) 2_556 2_556
C39 C41 C40 61.4(5) . 2_556
C42 C41 H41A 167.3 2_556 .
C39 C41 H41A 108.2 . .
C40 C41 H41A 53.6 2_556 .
C42 C41 H41B 69.2 2_556 .
C39 C41 H41B 110.6 . .
C40 C41 H41B 149.1 2_556 .
H41A C41 H41B 109.5 . .
C42 C41 H41C 82.4 2_556 .
C39 C41 H41C 109.7 . .
C40 C41 H41C 101.1 2_556 .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.4 . .
C41 C42 C39 64.5(6) 2_556 .
C41 C42 C40 126.4(10) 2_556 2_556
C39 C42 C40 63.2(5) . 2_556
C41 C42 H42A 163.8 2_556 .
C39 C42 H42A 109.4 . .
C40 C42 H42A 53.6 2_556 .
C41 C42 H42B 86.6 2_556 .
C39 C42 H42B 110.0 . .
C40 C42 H42B 100.9 2_556 .
H42A C42 H42B 109.5 . .
C41 C42 H42C 61.8 2_556 .
C39 C42 H42C 108.9 . .
C40 C42 H42C 149.2 2_556 .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O18 C43 O17 124.3(7) . .
O18 C43 C44 119.6(7) . .
O17 C43 C44 116.1(7) . .
C46 C44 C43 109.8(8) . .
C46 C44 C45 109.2(8) . .
C43 C44 C45 111.1(8) . .
C46 C44 C47 110.6(8) . .
C43 C44 C47 106.2(7) . .
C45 C44 C47 110.0(8) . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C44 C47 H47A 109.5 . .
C44 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C44 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O20 C48 O21 117.8(6) . .
O20 C48 C49 120.4(7) . .
O21 C48 C49 121.8(7) . .
O20 C48 Gd1 57.2(4) . .
O21 C48 Gd1 61.2(4) . .
C49 C48 Gd1 172.4(6) . .
C48 C49 C52 107.2(7) . .
C48 C49 C51 110.0(7) . .
C52 C49 C51 110.8(7) . .
C48 C49 C50 110.0(7) . .
C52 C49 C50 109.3(7) . .
C51 C49 C50 109.6(7) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C49 C52 H52A 109.5 . .
C49 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C49 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
O15 C59 O16 121.1(8) . .
O15 C59 C34 121.1(7) . .
O16 C59 C34 117.8(7) . .
C54S C53S N1S 179.4(15) . .
C53S C54S H54A 109.5 . .
C53S C54S H54B 109.5 . .
H54A C54S H54B 109.5 . .
C53S C54S H54C 109.5 . .
H54A C54S H54C 109.5 . .
H54B C54S H54C 109.5 . .
N2S C55S C56S 170(2) . .
C55S C56S H56A 109.5 . .
C55S C56S H56B 109.5 . .
H56A C56S H56B 109.5 . .
C55S C56S H56C 109.5 . .
H56A C56S H56C 109.5 . .
H56B C56S H56C 109.5 . .
N3S C57S C58S 174(3) . .
C57S C58S H58A 109.5 . .
C57S C58S H58B 109.5 . .
H58A C58S H58B 109.5 . .
C57S C58S H58C 109.5 . .
H58A C58S H58C 109.5 . .
H58B C58S H58C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O6 2.295(5) .
Gd1 O19 2.336(5) .
Gd1 O3 2.354(4) 2_556
Gd1 O18 2.357(5) .
Gd1 O4 2.419(5) .
Gd1 O20 2.427(5) .
Gd1 O21 2.513(5) .
Gd1 O3 2.596(4) .
Gd1 C48 2.866(7) .
Gd1 P1 3.1529(18) .
Gd1 Gd1 3.9937(7) 2_556
Co1 O8 1.925(6) .
Co1 O17 1.970(5) .
Co1 O4 1.991(5) .
Co1 O5 1.991(5) .
Co2 O9 2.056(6) .
Co2 O10 2.067(5) .
Co2 O2 2.080(5) .
Co2 O1 2.087(5) .
Co2 O5 2.120(5) .
Co2 O15 2.134(5) .
Co3 O14 2.046(5) .
Co3 O1 2.052(5) .
Co3 O13 2.065(5) .
Co3 O7 2.102(5) .
Co3 O7 2.154(5) 2_556
Co3 O15 2.187(5) .
Co4 O12 1.945(6) .
Co4 O11 1.947(6) .
Co4 O1 1.963(4) .
Co4 O21 1.996(5) 2_556
P1 O2 1.492(5) .
P1 O3 1.544(5) .
P1 O4 1.558(5) .
P1 C1 1.798(7) .
P2 O6 1.516(5) .
P2 O7 1.520(5) .
P2 O5 1.538(5) .
P2 C8 1.806(7) .
O1 H1A 1.0000 .
O3 Gd1 2.354(4) 2_556
O7 Co3 2.154(5) 2_556
O8 C15 1.278(10) .
O9 C15 1.237(10) .
O10 C20 1.255(11) .
O11 C20 1.259(12) .
O12 C25 1.277(11) .
O13 C25 1.232(10) .
O14 C30 1.256(7) .
O15 C59 1.264(9) .
O16 C59 1.314(10) .
O16 H16A 0.8400 .
O17 C43 1.269(9) .
O18 C43 1.255(9) .
O19 C38 1.257(7) .
O20 C48 1.257(9) .
O21 C48 1.289(9) .
O21 Co4 1.996(5) 2_556
C1 C2 1.505(11) .
C1 H1B 0.9900 .
C1 H1C 0.9900 .
C2 C7 1.362(14) .
C2 C3 1.381(12) .
C3 C4 1.370(12) .
C3 H3A 0.9500 .
C4 C5 1.330(16) .
C4 H4A 0.9500 .
C5 C6 1.397(17) .
C5 H5A 0.9500 .
C6 C7 1.395(15) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 C9 1.483(10) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.3900 .
C9 C14 1.3900 .
C10 C11 1.3900 .
C10 H10A 0.9500 .
C11 C12 1.3900 .
C11 H11A 0.9500 .
C12 C13 1.3900 .
C12 H12A 0.9500 .
C13 C14 1.3900 .
C13 H13A 0.9500 .
C14 H14A 0.9500 .
C15 C16 1.526(8) .
C16 C17 1.456(12) .
C16 C18 1.467(12) .
C16 C19 1.495(13) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.537(12) .
C21 C24 1.431(18) .
C21 C22 1.481(15) .
C21 C23 1.555(19) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.545(12) .
C26 C28 1.446(19) .
C26 C29 1.471(18) .
C26 C27 1.480(17) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 O14 1.256(7) 2_556
C30 C31 1.521(9) .
C30 C31 1.521(9) 2_556
C31 C31 0.30(4) 2_556
C31 C32 1.37(3) 2_556
C31 C32 1.51(2) .
C31 C33 1.533(10) .
C31 C33 1.78(4) 2_556
C32 C31 1.37(3) 2_556
C32 H32A 0.9598 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C31 1.78(4) 2_556
C33 H33A 0.9600 .
C33 H33B 0.9598 .
C33 H33C 0.9601 .
C34 C59 1.495(12) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C38 O19 1.257(7) 2_556
C38 C39 1.531(9) .
C39 C42 1.579(11) 2_556
C39 C42 1.579(11) .
C39 C41 1.612(11) 2_556
C39 C41 1.612(11) .
C39 C40 1.655(11) .
C39 C40 1.655(11) 2_556
C40 C42 1.58(2) 2_556
C40 C41 1.627(19) 2_556
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9602 .
C41 C42 1.43(2) 2_556
C41 C40 1.627(19) 2_556
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9602 .
C42 C41 1.43(2) 2_556
C42 C40 1.58(2) 2_556
C42 H42A 0.9600 .
C42 H42B 0.9596 .
C42 H42C 0.9600 .
C43 C44 1.522(11) .
C44 C46 1.517(13) .
C44 C45 1.527(13) .
C44 C47 1.529(13) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C49 1.517(10) .
C49 C52 1.535(12) .
C49 C51 1.540(12) .
C49 C50 1.539(12) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53S C54S 1.183(13) .
C53S N1S 1.268(9) .
C54S H54A 0.9800 .
C54S H54B 0.9800 .
C54S H54C 0.9800 .
C55S N2S 1.30(2) .
C55S C56S 1.42(2) .
C56S H56A 0.9800 .
C56S H56B 0.9800 .
C56S H56C 0.9800 .
N3S C57S 1.150(10) .
C57S C58S 1.508(10) .
C58S H58A 0.9800 .
C58S H58B 0.9800 .
C58S H58C 0.9800 .
